2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one

C22H28F3NOSi — CID 132602503

IUPAC2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
SMILESCC(C)[Si](C#Cc1cn(C)c(=O)c2ccc(C(F)(F)F)cc12)(C(C)C)C(C)C
InChIInChI=1S/C22H28F3NOSi/c1-14(2)28(15(3)4,16(5)6)11-10-17-13-26(7)21(27)19-9-8-18(12-20(17)19)22(23,24)25/h8-9,12-16H,1-7H3
InChIKeyWXNLHGLUIQWJCQ-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.13
Rot. Bonds3

About 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one

2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one (PubChem CID 132602503) has the molecular formula C22H28F3NOSi and a molecular weight of 407.55 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
PubChem CID132602503
Molecular FormulaC22H28F3NOSi
Molecular Weight407.55 g/mol
Exact Mass407.19
IUPAC Name2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one
SMILESCC(C)[Si](C#Cc1cn(C)c(=O)c2ccc(C(F)(F)F)cc12)(C(C)C)C(C)C
InChIInChI=1S/C22H28F3NOSi/c1-14(2)28(15(3)4,16(5)6)11-10-17-13-26(7)21(27)19-9-8-18(12-20(17)19)22(23,24)25/h8-9,12-16H,1-7H3
InChIKeyWXNLHGLUIQWJCQ-UHFFFAOYSA-N
XLogP6.13
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,8-dimethyl-10-[2-tri(propan-2-yl)silylethynyl]indolo[7,6-g]indol-5-yl]ethynyl-tri(propan-2-yl)silane
CID 140861263
1-[1-methyl-5-(trifluoromethyl)indol-3-yl]ethanamine
CID 117120939
3-amino-1-methyl-5-[4-(trifluoromethyl)phenyl]pyridin-2-one
CID 117222163
3-(1-aminoethyl)-1-methyl-6-(trifluoromethyl)quinazoline-2,4-dione
CID 117262584
6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]-1H-pyridin-2-one
CID 167476535
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 162607211
2,2,2-trifluoro-1-[1-methyl-6-(trifluoromethyl)indol-3-yl]ethanone
CID 86664378
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[1-methyl-5-(trifluoromethyl)indol-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073032
3-ethyl-2-methyl-6-(trifluoromethyl)indazole
CID 59514322
2-chloro-3-[1-(methylamino)ethyl]-7-(trifluoromethyl)quinazolin-4-one
CID 117264349
2-ethyl-4-(hydroxymethyl)-6-(trifluoromethyl)phthalazin-1-one
CID 166874652
1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione
CID 117262585

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one (CID 132602503) is 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one is CC(C)[Si](C#Cc1cn(C)c(=O)c2ccc(C(F)(F)F)cc12)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
The InChIKey is WXNLHGLUIQWJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NOSi/c1-14(2)28(15(3)4,16(5)6)11-10-17-13-26(7)21(27)19-9-8-18(12-20(17)19)22(23,24)25/h8-9,12-16H,1-7H3.
What are the key properties of 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one?
2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one has a molecular weight of 407.55 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-4-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-one is sourced from PubChem (CID 132602503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).